(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 861208
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1cc2c(OCCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H28N4O3S/c1-3-8-25-20(22-23-21(25)29-15-17-5-4-9-26-17)14-24(2)13-16-6-7-18-19(12-16)28-11-10-27-18/h3,6-7,12,17H,1,4-5,8-11,13-15H2,2H3
• InChIKey: DVAOIPPDJHJTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)amine
• 别名: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.926269
• LogD (pH = 7.4): 2.5544045
• Log P: 2.5727897
• 摩尔折射率: 117.4182 cm^3
• 极化性: 44.74331 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.31
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9